Name
Abstract | ||
|---|---|---|
A hybrid quantum mechanical/molecular inechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition, we have modified CHARMM and Q-Chem to take advantage of the newly introduced replica path and the nudged elastic band methods, which are powerful techniques for studying reaction pathways in a highly parallel (i.e., parallel/parallel) fashion, with each pathway point being distributed to a different node of a large cluster. To test our implementation, a series of systems were studied and comparisons were made to both full QM calculations and previous QM/MM studies and experiments. For instance, the differences between HF, DFT, MP2, and CCSD QM/MM calculations of H2O center dot center dot center dot H2O, H2O center dot center dot center dot Na+, and H2O center dot center dot center dot Cl- complexes have been explored. Furthermore, the recently implemented polarizable Drude water model was used to make comparisons to the popular TIP3P and TIP4P water models for doing QM/MM. calculations. We have also computed the energetic profile of the chorismate mutase catalyzed Claisen rearrangement at various QM/MM levels of theory and have compared the results with previous studies. Our best estimate for the activation energy is 8.20 kcal/mol and for the reaction energy is -23.1 kcal/mol, both calculated at the MP2/6-31+G(d)//MF2/6-31 +G(d)/C22 level of theory. (C) 2007 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1002/jcc.20587 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
QM/MM,CHARMM,Q-Chem,reaction path,chorismate mutase | Water model,QM/MM,Computational chemistry,Polarizability,Chemistry,Potential energy,Density functional theory,Ion,Activation energy,Claisen rearrangement | Journal |
Volume | Issue | ISSN |
28 | 9 | 0192-8651 |
Citations | PageRank | References |
18 | 1.52 | 6 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| H. Lee Woodcock III | 1 | 35 | 6.38 |
| Milan Hodoscek | 2 | 60 | 9.90 |
| Andrew T. B. Gilbert | 3 | 42 | 5.65 |
| Peter M. W. Gill | 4 | 47 | 7.43 |
| Henry F Schaefer | 5 | 22 | 7.18 |
| Bernard R. Brooks | 6 | 586 | 81.32 |